heptyl 3-[4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-yl]-2-cyano-3-phenyl-propanoate

Systemtic Name: heptyl 3-[4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-yl]-2-cyano-3-phenyl-propanoate Openeye Name: heptyl 2-cyano-3-(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-yl)-3-phenyl-propanoate CAS Name: 2-cyano-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-3-phenylpropanoic acid heptyl ester IUPAC Name: heptyl 2-cyano-3-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-3-phenylpropanoate Traditional Name: 2-cyano-3-(4,6-diketo-2-thioxo-hexahydropyrimidin-5-yl)-3-phenyl-propionic acid heptyl ester Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC(=O)C(C#N)C(C1C(=O)NC(=S)NC1=O)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCOC(=O)C(C#N)C(C1C(=O)NC(=S)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C21H25N3O4S/c1-2-3-4-5-9-12-28-20(27)15(13-22)16(14-10-7-6-8-11-14)17-18(25)23-21(29)24-19(17)26/h6-8,10-11,15-17H,2-5,9,12H2,1H3,(H2,23,24,25,26,29)